N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide

C26H25N3O3S — CID 46390416

IUPACN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-4-32-24-8-6-5-7-20(24)25(30)27-18-9-11-19(12-10-18)33-15-23-26(31)29-22-14-17(3)16(2)13-21(22)28-23/h5-14H,4,15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyXDPGOYGBQAYAAZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.48
Rot. Bonds7

About N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide

N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide (PubChem CID 46390416) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
PubChem CID46390416
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC NameN-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)Nc1ccc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-4-32-24-8-6-5-7-20(24)25(30)27-18-9-11-19(12-10-18)33-15-23-26(31)29-22-14-17(3)16(2)13-21(22)28-23/h5-14H,4,15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyXDPGOYGBQAYAAZ-UHFFFAOYSA-N
XLogP5.48
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390444
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 46390438
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
1-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-3-phenylurea
CID 46390482
2-ethoxy-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268548
2,6-difluoro-N-[4-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]benzamide
CID 46390470
ethyl N-[4-[(2-ethoxybenzoyl)amino]phenyl]carbamate
CID 110178230
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237
2-ethoxy-N-(4-hydroxyphenyl)benzamide
CID 836714
2-ethoxy-N-[4-(propanoylamino)phenyl]benzamide
CID 17204882
N-(4-butan-2-ylphenyl)-2-ethoxybenzamide
CID 2852282
2-ethoxy-N-[4-(3-methylpyrazol-1-yl)phenyl]benzamide
CID 39855049

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide (CID 46390416) is N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)Nc1ccc(SCc2nc3cc(C)c(C)cc3[nH]c2=O)cc1.
What is the InChIKey of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide?
The InChIKey is XDPGOYGBQAYAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-4-32-24-8-6-5-7-20(24)25(30)27-18-9-11-19(12-10-18)33-15-23-26(31)29-22-14-17(3)16(2)13-21(22)28-23/h5-14H,4,15H2,1-3H3,(H,27,30)(H,29,31).
What are the key properties of N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide?
N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide has a molecular weight of 459.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]phenyl]-2-ethoxybenzamide is sourced from PubChem (CID 46390416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).